methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate

C13H16N4O2 — CID 114253861

IUPACmethyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C13H16N4O2/c1-8-6-12(16-17(8)2)15-11-7-9(13(18)19-3)4-5-10(11)14/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyFJEOTWZSYGMUTM-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.84
Rot. Bonds3

About methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate

methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate (PubChem CID 114253861) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
PubChem CID114253861
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C13H16N4O2/c1-8-6-12(16-17(8)2)15-11-7-9(13(18)19-3)4-5-10(11)14/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyFJEOTWZSYGMUTM-UHFFFAOYSA-N
XLogP1.84
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
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methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
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methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate
CID 82785402
methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
CID 170938282
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate (CID 114253861) is methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate is COC(=O)c1ccc(N)c(Nc2cc(C)n(C)n2)c1.
What is the InChIKey of methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate?
The InChIKey is FJEOTWZSYGMUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-6-12(16-17(8)2)15-11-7-9(13(18)19-3)4-5-10(11)14/h4-7H,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate?
methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate is sourced from PubChem (CID 114253861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).